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Molecule
2,2′-Biimidazole
CAS: 492-98-8 · C6H6N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 492-98-8
- Molecular Formula
- C6H6N4
- Molecular Mass
- 134.14 g/mol
Identifiers
CAS Registry Number
492-98-8
SMILES
c1c[nH]c(-c2ncc[nH]2)n1
InChI Key
AZUHIVLOSAPWDM-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H,(H,7,8)(H,9,10)
Names and Synonyms
- 2,2′-Biimidazole Systematic Name
- 2,2′-Bi-1H-imidazole Synonym
- 2,2′-Biimidazole Synonym
- Glycosine of Debus Synonym
- 2,2′-Diimidazole Synonym
- 2,2′-Biimidazolyl Synonym
- 2,2′-Bisimidazole Synonym
- NSC 522950 Synonym
- 1H,1′H-2,2′-Biimidazole Synonym
- H2BIm Synonym
- 1H,1′H-[2,2′]Biimidazolyl Synonym
- 2-(1H-Imidazol-2-yl)-1H-imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.14 g/mol | CAS Common Chemistry |
| 134.14199999999997 g/mol | RDKit | |
| 134.142 g/mol | RDKit | |
| 135.15 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=CNC1C2=NC=CN2 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H,(H,7,8)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=AZUHIVLOSAPWDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | 2,2′-Biimidazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.36 Ų | RDKit |
| LogP | 0.7997999999999998 | RDKit |
| 0.7998 | RDKit | |
| Molar Refractivity | 36.169399999999996 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 134.059246192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 134.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N4.
